(2R)-1-[4-[2-(1-amino-3-methylbutyl)phenyl]piperazin-1-yl]-2-[bis(pyridin-2-ylmethyl)amino]-3-(2,4-dichlorophenyl)propan-1-one

C36H42Cl2N6O — CID 44562402

IUPAC(2R)-1-[4-[2-(1-amino-3-methylbutyl)phenyl]piperazin-1-yl]-2-[bis(pyridin-2-ylmethyl)amino]-3-(2,4-dichlorophenyl)propan-1-one
SMILESCC(C)CC(N)c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2Cl)N(Cc2ccccn2)Cc2ccccn2)CC1
InChIInChI=1S/C36H42Cl2N6O/c1-26(2)21-33(39)31-11-3-4-12-34(31)42-17-19-43(20-18-42)36(45)35(22-27-13-14-28(37)23-32(27)38)44(24-29-9-5-7-15-40-29)25-30-10-6-8-16-41-30/h3-16,23,26,33,35H,17-22,24-25,39H2,1-2H3/t33?,35-/m1/s1
InChIKeySYIIDEMHZYNMGV-PWXSHKNQSA-N
MW645.68 g/mol
LogP6.79
Rot. Bonds12

About (2R)-1-[4-[2-(1-amino-3-methylbutyl)phenyl]piperazin-1-yl]-2-[bis(pyridin-2-ylmethyl)amino]-3-(2,4-dichlorophenyl)propan-1-one

(2R)-1-[4-[2-(1-amino-3-methylbutyl)phenyl]piperazin-1-yl]-2-[bis(pyridin-2-ylmethyl)amino]-3-(2,4-dichlorophenyl)propan-1-one (PubChem CID 44562402) has the molecular formula C36H42Cl2N6O and a molecular weight of 645.68 g/mol. Its IUPAC name is (2R)-1-[4-[2-(1-amino-3-methylbutyl)phenyl]piperazin-1-yl]-2-[bis(pyridin-2-ylmethyl)amino]-3-(2,4-dichlorophenyl)propan-1-one.

Molecular Properties

Compound Name(2R)-1-[4-[2-(1-amino-3-methylbutyl)phenyl]piperazin-1-yl]-2-[bis(pyridin-2-ylmethyl)amino]-3-(2,4-dichlorophenyl)propan-1-one
PubChem CID44562402
Molecular FormulaC36H42Cl2N6O
Molecular Weight645.68 g/mol
Exact Mass644.28
IUPAC Name(2R)-1-[4-[2-(1-amino-3-methylbutyl)phenyl]piperazin-1-yl]-2-[bis(pyridin-2-ylmethyl)amino]-3-(2,4-dichlorophenyl)propan-1-one
SMILESCC(C)CC(N)c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2Cl)N(Cc2ccccn2)Cc2ccccn2)CC1
InChIInChI=1S/C36H42Cl2N6O/c1-26(2)21-33(39)31-11-3-4-12-34(31)42-17-19-43(20-18-42)36(45)35(22-27-13-14-28(37)23-32(27)38)44(24-29-9-5-7-15-40-29)25-30-10-6-8-16-41-30/h3-16,23,26,33,35H,17-22,24-25,39H2,1-2H3/t33?,35-/m1/s1
InChIKeySYIIDEMHZYNMGV-PWXSHKNQSA-N
XLogP6.79
TPSA78.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.68
LogP ≤ 56.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-[2-(1-amino-3-methylbutyl)phenyl]piperazin-1-yl]-2-[bis(pyridin-2-ylmethyl)amino]-3-(2,4-dichlorophenyl)propan-1-one?
The IUPAC name of (2R)-1-[4-[2-(1-amino-3-methylbutyl)phenyl]piperazin-1-yl]-2-[bis(pyridin-2-ylmethyl)amino]-3-(2,4-dichlorophenyl)propan-1-one (CID 44562402) is (2R)-1-[4-[2-(1-amino-3-methylbutyl)phenyl]piperazin-1-yl]-2-[bis(pyridin-2-ylmethyl)amino]-3-(2,4-dichlorophenyl)propan-1-one.
What is the SMILES notation for (2R)-1-[4-[2-(1-amino-3-methylbutyl)phenyl]piperazin-1-yl]-2-[bis(pyridin-2-ylmethyl)amino]-3-(2,4-dichlorophenyl)propan-1-one?
The canonical SMILES for (2R)-1-[4-[2-(1-amino-3-methylbutyl)phenyl]piperazin-1-yl]-2-[bis(pyridin-2-ylmethyl)amino]-3-(2,4-dichlorophenyl)propan-1-one is CC(C)CC(N)c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2Cl)N(Cc2ccccn2)Cc2ccccn2)CC1.
What is the InChIKey of (2R)-1-[4-[2-(1-amino-3-methylbutyl)phenyl]piperazin-1-yl]-2-[bis(pyridin-2-ylmethyl)amino]-3-(2,4-dichlorophenyl)propan-1-one?
The InChIKey is SYIIDEMHZYNMGV-PWXSHKNQSA-N. The full InChI is InChI=1S/C36H42Cl2N6O/c1-26(2)21-33(39)31-11-3-4-12-34(31)42-17-19-43(20-18-42)36(45)35(22-27-13-14-28(37)23-32(27)38)44(24-29-9-5-7-15-40-29)25-30-10-6-8-16-41-30/h3-16,23,26,33,35H,17-22,24-25,39H2,1-2H3/t33?,35-/m1/s1.
What are the key properties of (2R)-1-[4-[2-(1-amino-3-methylbutyl)phenyl]piperazin-1-yl]-2-[bis(pyridin-2-ylmethyl)amino]-3-(2,4-dichlorophenyl)propan-1-one?
(2R)-1-[4-[2-(1-amino-3-methylbutyl)phenyl]piperazin-1-yl]-2-[bis(pyridin-2-ylmethyl)amino]-3-(2,4-dichlorophenyl)propan-1-one has a molecular weight of 645.68 g/mol, XLogP of 6.79, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-[2-(1-amino-3-methylbutyl)phenyl]piperazin-1-yl]-2-[bis(pyridin-2-ylmethyl)amino]-3-(2,4-dichlorophenyl)propan-1-one is sourced from PubChem (CID 44562402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).